2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[3-(propan-2-yloxy)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 333515
• 分子式: C21H29FN4O3
• 平均质量: 404.4783632
• 单一同位素质量: 404.22236903
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O3/c1-16(2)28-13-5-8-23-21(27)18-15-29-20(24-18)14-25-9-11-26(12-10-25)19-7-4-3-6-17(19)22/h3-4,6-7,15-16H,5,8-14H2,1-2H3,(H,23,27)
• InChIKey: QUYUESYBZYOUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[3-(propan-2-yloxy)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(3-isopropoxypropyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(3-isopropoxypropyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.245664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8652796
• LogD (pH = 7.4): 2.054143
• Log P: 2.057176
• 摩尔折射率: 110.0815 cm^3
• 极化性: 41.340572 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.19
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8